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molConfig.py
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molConfig.py
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#*****File Gnerator Script Definitions****
fname = "CuPc_MM_Packed"
mname = "CuPc_Packed"
aname = "C"
nFiles = 16
difElems = 4
#Effective Nuclear Charge of Elements in System
element1a = 6
element1b = 4
element2 = 7
element3 = 1
element4 = 29
element5 = 0
element6 = 0
#Number of each element present in system
nElem1 = 96
nElem2 = 24
nElem3 = 48
nElem4 = 3
nElem5 = 0
nElem6 = 0
#*****StoBe SPECIFIC PARAMETERS*****
#****The keywords have been organized according to the logical grouping defined in section 2.1.1 if the StoBe Manual****
#***The StoBe manual can be found here: http://www.fhi-berlin.mpg.de/KHsoftware/StoBe/StoBeMAN.html#2.1.1.1.
#Auxiliary Basis Set Input
elem1_Abasis_a = "A-CARBON (5,2;5,2)"
elem1_Abasis_b = "A-CARBON(+4) (3,3;3,3)"
elem2_Abasis = "A-NITROGEN (4,3;4,3)"
elem3_Abasis = "A-HYDROGEN (3,1;3,1)"
elem4_Abasis = "A-COPPER (5,5;5,5)"
elem5_Abasis = ""
elem6_Abasis = ""
#Orbital Basis Set Input
elem1_Obasis_a = "O-CARBON iii_iglo"
elem1_Obasis_b = "O-CARBON(+4) (311/211/1)"
elem2_Obasis = "O-NITROGEN (33/3)"
elem3_Obasis = "O-HYDROGEN (311/1) misc"
elem4_Obasis = "O-COPPER (63321/531/41)"
elem5_Obasis = ""
elem6_Obasis = ""
#Model Core Potential Input
elem1_MCPbasis = "P-CARBON(+4) (3,1:8,0)"
#Electron Configuration/Occupation Input
alpha = 346
beta = 343
alfaOcc = '0 1 38 0.0'
betaOcc = '0 0'
alfaOccTP = '0 1 38 0.5'
#GEOMETRY BASICS KEYWORDS
sym = None
geom = None
#ELECTRONIC STATE KEYWORDS
multiplicity = '4'
charge = None
potential = None
noFSsym = None #Not implemented yet
fsymGND = None
fsymEXC = None
smear = None #Not implemented yet
conf = None #Not implemented yet
exci = None #Not implemented yet
field = None #Not implemented yet
spin = None
reorder = None #Not implemented yet
localize = None #Not implemented yet
#SCF ITERATION KEYWORDS
runtype = None
scftype = None
maxcycles = None
econvergence = '5.5'
dconvergence = '0.2'
dmixing = None
diis = None
levelshift = None #Not implemented yet
maxoverlap = None #Not implemented yet
integration = None #Not implemented yet
grid = None
wedge = None #Not implemented yet
slater = None #Not implemented yet
ptcharges = None #Not implemented yet
bsserror = None #Not implemented yet
supsym = None #Not implemented yet
trrh = None #Not implemented yet
#GEOMETRY OPTIMIZATION KEYWORDS
gconvergence = None #Not implemented yet
gstepsize = None #Not implemented yet
maxgeometries = None #Not implemented yet
coordinate = None #Not implemented yet
atom = None #Not implemented yet
group = None #Not implemented yet
hessian = None #Not implemented yet
gradients = None #Not implemented yet
strbalsac = None #Not implemented yet
#PROPERTIES KEYWORDS
mulliken = None
lowedin = None #Not implemented yet
mepfit = None #Not implemented yet
balpop = None #Not implemented yet
draw = None #Not implemented yet
pscratch = None #Not implemented yet
xrayspec = None #Not implemented yet
topological = None #Not implemented yet
nmrout = None #Not implemented yet
eprout = None #Not implemented yet
vibrations = None #Not implemented yet
nebparams = None #Not implemented yet
resinput = None #Not implemented yet
resoutput = None #Not implemented yet
#MISCELLANEOUS KEYWORDS
title = mname
printout = None #Not implemented yet
save = None #Not implemented yet
orbi = None
ecpread = None #Not implemented yet
pntgen = None #Not implemented yet
alchem = None #Not implemented yet
mofile = None
virt = None
ctrlopt = None #Not implemented yet
dosout = None #Not implemented yet
shortres = None #Not implemented yet
forces = None #Not implemented yet
dynamics = None #Not implemented yet
geoformat = None #Not implemented yet